| |
| source ${ROCM_PATH}/cuda/env.sh |
| export LD_LIBRARY_PATH="$CONDA_PREFIX/lib/python3.11/site-packages/fastpt/torch/lib:$LD_LIBRARY_PATH" |
|
|
| PROJECT_ROOT=$(python -c "from pathlib import Path; print(Path(__name__).resolve().parents[3])") |
|
|
| echo "ONESCIENCE_PATH:" $PROJECT_ROOT |
|
|
| source ${PROJECT_ROOT}/env.sh |
| echo ${ONESCIENCE_DATASETS_DIR} |
| echo ${ONESCIENCE_MODELS_DIR} |
|
|
| cd ${PROJECT_ROOT}/examples/biosciences/targetdiff |
| export PYTHONPATH=$(pwd):$PYTHONPATH |
|
|
| if [[ $# -gt 0 && "$1" != --* ]]; then |
| CONFIG_PATH=$1 |
| CONFIG_OVERRIDES=("${@:2}") |
| else |
| CONFIG_PATH=configs/training.yml |
| CONFIG_OVERRIDES=("$@") |
| fi |
|
|
| DATA_PATH=${ONESCIENCE_DATASETS_DIR}/targetdiff/data/crossdocked_v1.1_rmsd1.0_pocket10 |
| SPLIT_PATH=${ONESCIENCE_DATASETS_DIR}/targetdiff/data/crossdocked_pocket10_pose_split.pt |
|
|
| python scripts/train_diffusion.py ${CONFIG_PATH} \ |
| --device cuda \ |
| --logdir ./logs_diffusion \ |
| --tag targetdiff_train \ |
| --train_report_iter 200 \ |
| --data.path ${DATA_PATH} \ |
| --data.split ${SPLIT_PATH} \ |
| --data.transform.ligand_atom_mode add_aromatic \ |
| --data.transform.random_rot false \ |
| --train.seed 2021 \ |
| --train.batch_size 4 \ |
| --train.num_workers 4 \ |
| --train.n_acc_batch 1 \ |
| --train.max_iters 10000000 \ |
| --train.val_freq 100 \ |
| --train.pos_noise_std 0.1 \ |
| --train.max_grad_norm 8.0 \ |
| --train.bond_loss_weight 1.0 \ |
| --train.optimizer.type adam \ |
| --train.optimizer.lr 5.e-4 \ |
| --train.optimizer.weight_decay 0 \ |
| --train.optimizer.beta1 0.95 \ |
| --train.optimizer.beta2 0.999 \ |
| --train.scheduler.type plateau \ |
| --train.scheduler.factor 0.6 \ |
| --train.scheduler.patience 10 \ |
| --train.scheduler.min_lr 1.e-6 \ |
| "${CONFIG_OVERRIDES[@]}" |
|
|
